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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2130560     -94.5760422     0.3629861     0.0000000 94.5760422
cm-1   7675.1     8427.7     -752.6      
eV -2563.668 0.952 -2562.716 -2573.545 1.045 -2572.500 9.877 -0.093 9.784 0.000 2573.545
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).